methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate

C16H15N3O3S — CID 17424702

IUPACmethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(=O)n3c(C)csc3n2)cc1
InChIInChI=1S/C16H15N3O3S/c1-10-9-23-16-18-13(7-14(20)19(10)16)8-17-12-5-3-11(4-6-12)15(21)22-2/h3-7,9,17H,8H2,1-2H3
InChIKeyYVIGZCRCFKOYIO-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.46
Rot. Bonds4

About methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate

methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate (PubChem CID 17424702) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate
PubChem CID17424702
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cc(=O)n3c(C)csc3n2)cc1
InChIInChI=1S/C16H15N3O3S/c1-10-9-23-16-18-13(7-14(20)19(10)16)8-17-12-5-3-11(4-6-12)15(21)22-2/h3-7,9,17H,8H2,1-2H3
InChIKeyYVIGZCRCFKOYIO-UHFFFAOYSA-N
XLogP2.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate?
The IUPAC name of methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate (CID 17424702) is methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2cc(=O)n3c(C)csc3n2)cc1.
What is the InChIKey of methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate?
The InChIKey is YVIGZCRCFKOYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-9-23-16-18-13(7-14(20)19(10)16)8-17-12-5-3-11(4-6-12)15(21)22-2/h3-7,9,17H,8H2,1-2H3.
What are the key properties of methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate?
methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylamino]benzoate is sourced from PubChem (CID 17424702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).